1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one

C21H15ClF6N2O — CID 130454993

IUPAC1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H15ClF6N2O/c22-17-7-6-16(21(26,27)28)13-18(17)29-9-11-30(12-10-29)19(31)8-3-14-1-4-15(5-2-14)20(23,24)25/h1-2,4-7,13H,9-12H2
InChIKeyBUFZDBKHMIMWOA-UHFFFAOYSA-N
MW460.81 g/mol
LogP5.08
Rot. Bonds1

About 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one (PubChem CID 130454993) has the molecular formula C21H15ClF6N2O and a molecular weight of 460.81 g/mol. Its IUPAC name is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
PubChem CID130454993
Molecular FormulaC21H15ClF6N2O
Molecular Weight460.81 g/mol
Exact Mass460.08
IUPAC Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H15ClF6N2O/c22-17-7-6-16(21(26,27)28)13-18(17)29-9-11-30(12-10-29)19(31)8-3-14-1-4-15(5-2-14)20(23,24)25/h1-2,4-7,13H,9-12H2
InChIKeyBUFZDBKHMIMWOA-UHFFFAOYSA-N
XLogP5.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 113078685
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 113078668
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454958
3-(5-methylthiophen-2-yl)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-yn-1-one
CID 130455005
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103718
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108765
S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine
CID 174875356
1-[2-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 3830901
1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-cyanophenyl)piperazine-1-carboxamide
CID 74227984

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one (CID 130454993) is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one.
What is the SMILES notation for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The canonical SMILES for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one is O=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The InChIKey is BUFZDBKHMIMWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF6N2O/c22-17-7-6-16(21(26,27)28)13-18(17)29-9-11-30(12-10-29)19(31)8-3-14-1-4-15(5-2-14)20(23,24)25/h1-2,4-7,13H,9-12H2.
What are the key properties of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one has a molecular weight of 460.81 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 130454993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).